2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H23N3O2S2 — CID 2155102

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)CC1
InChIInChI=1S/C20H23N3O2S2/c1-14-7-10-22(11-8-14)17(24)13-27-20-21-16-9-12-26-18(16)19(25)23(20)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyNYTKEOIKEDJXTJ-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.23
Rot. Bonds4

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155102) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155102
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)CC1
InChIInChI=1S/C20H23N3O2S2/c1-14-7-10-22(11-8-14)17(24)13-27-20-21-16-9-12-26-18(16)19(25)23(20)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyNYTKEOIKEDJXTJ-UHFFFAOYSA-N
XLogP3.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155102) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is NYTKEOIKEDJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-14-7-10-22(11-8-14)17(24)13-27-20-21-16-9-12-26-18(16)19(25)23(20)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3.
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 401.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).